3D structure for (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE (DB07246)

16129579
  -OEChem-10051720593D

42 43  0     1  0  0  0  0  0999 V2000
    1.4149   -1.5230   -0.2910 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    2.4763    0.7196 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    1.3803    1.3573 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    1.2772    2.5385 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -2.6805    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -1.4102   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -0.8318   -1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -1.2163    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    1.5486   -2.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -1.0837    1.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603    1.4463   -1.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    0.1055    0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0185   -0.0629    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    1.3158    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -1.4310   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    0.1743   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -0.7934   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.9980    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -0.7206   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.9254    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -1.2865    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -0.0007    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.1564    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    0.0253   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    2.3808    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8354    1.2496   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777    2.4273   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -0.0930    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.7860   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -1.9124    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -0.9742    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -0.3451   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -2.4921    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    2.2872   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -0.2363   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -2.3662    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    2.2574   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    1.1444    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -0.8907   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    3.2974    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7530    1.2859   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619    3.3805   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07246

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MKRPIBSCGZAUCH-OAHLLOKOSA-N/SDF?record_type=3d

> <SMILES>
N[C@](CS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)(C(=O)NO)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1

> <INCHI_KEY>
MKRPIBSCGZAUCH-OAHLLOKOSA-N

> <FORMULA>
C16H15F3N2O5S

> <MOLECULAR_WEIGHT>
404.361

> <EXACT_MASS>
404.065376905

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6244249004361271

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1590801657369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxybenzenesulfonyl)methyl]propanamide

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.579916373666666

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.758002080055206

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.811267119363257

> <JCHEM_PKA_STRONGEST_BASIC>
1.8596379026907774

> <JCHEM_POLAR_SURFACE_AREA>
118.72000000000001

> <JCHEM_REFRACTIVITY>
88.58710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE (DB07246)

Structure for (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE (DB07246)